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BDBM50020729

E3L044084
Internal ID: BDB044084
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB044084/BDB044084.sdf
Basic Properties
Compound ID
E3L044084
Internal ID
BDB044084
Molecular formula
C26H21N3
Molecular weight
375.475000
Exact mass
375.173548
XLogP
6.5098
TPSA
33.6100
HBA / HBD
1 / 1
Rotatable bonds
4
Heavy atoms / rings
29 / 5
Activity summary
IC50 unknown 970.00000000 nM
1 activity record(s) imported
InChIKey
WYLKUWDDNHLOTA-UHFFFAOYSA-N
SMILES
Cc1[nH]c(-c2ccccc2)c(-c2ccccc2)c1-c1ccnn1-c1ccccc1
Aliases
BDBM50020729 (preferred) 5-(2-methyl-4,5-diphenyl-1H-pyrrol-3-yl)-1-phenylpyrazole (source_name) BDBM50020729 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q00987 MDM2
E3 ubiquitin-protein ligase Mdm2		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50020729 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50020729 Open - 10.1016/j.ejmech.2014.05.082 PMID: 24934571
PubChem CID136044103 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1[nH]c(-c2ccccc2)c(-c2ccccc2)c1-c1ccnn1-c1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB044084/BDB044084.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044084/BDB044084.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044084/BDB044084.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044084/BDB044084.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044084/BDB044084.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50020729 IC50 970 nM Moderate DOI: 10.1016/j.ejmech.2014.05.082
PMID: 24934571 		1